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采用分子动力学模拟,从溶解度参数的角度考察水在不同条件下的溶剂特性。计算结果表明水的溶解度参数1与温度成反比,但当温度高及723.15 K时,变化趋于平缓;2与压力成正比,在临界点(647.45 k,22 MPa)附近对压力特别敏感;超临界水的溶解度参数与密度有良好的线性关系。
Molecular dynamics simulations were used to investigate the solvent properties of water under different conditions from the perspective of solubility parameters. The calculated results show that water solubility parameter 1 is inversely proportional to temperature, but tends to be gentle when the temperature is high and 723.15 K; 2 is proportional to the pressure and is particularly sensitive to the pressure near the critical point (647.45 k, 22 MPa); The critical water solubility parameter has a good linear relationship with the density.